(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

C21H20N4O3S — CID 51720391

IUPAC(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)s1
InChIInChI=1S/C21H20N4O3S/c1-25-18(13-8-4-3-5-9-13)17(14-10-6-7-11-15(14)20(25)27)19(26)22-21-24-23-16(29-21)12-28-2/h3-11,17-18H,12H2,1-2H3,(H,22,24,26)/t17-,18-/m1/s1
InChIKeyHIYOPYUBLHYXPV-QZTJIDSGSA-N
MW408.48 g/mol
LogP3.23
Rot. Bonds5

About (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51720391) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51720391
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)s1
InChIInChI=1S/C21H20N4O3S/c1-25-18(13-8-4-3-5-9-13)17(14-10-6-7-11-15(14)20(25)27)19(26)22-21-24-23-16(29-21)12-28-2/h3-11,17-18H,12H2,1-2H3,(H,22,24,26)/t17-,18-/m1/s1
InChIKeyHIYOPYUBLHYXPV-QZTJIDSGSA-N
XLogP3.23
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-2-methyl-1-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51718724
(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51719432
(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51717857
(3S,4R)-2-methyl-1-oxo-3-phenyl-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51718468
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97266479
(3R,9bS)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 124879966
(3R,4R)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51971843
ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51720829
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146150
(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51974254
(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95388861

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (CID 51720391) is (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is COCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)s1.
What is the InChIKey of (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HIYOPYUBLHYXPV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-25-18(13-8-4-3-5-9-13)17(14-10-6-7-11-15(14)20(25)27)19(26)22-21-24-23-16(29-21)12-28-2/h3-11,17-18H,12H2,1-2H3,(H,22,24,26)/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51720391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).